6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

C24H21N3O6S — CID 20939724

IUPAC6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccc(C)cc21
InChIInChI=1S/C24H21N3O6S/c1-15-5-7-19-18(12-15)27(10-11-33-19)34(30,31)21-13-16(6-8-20(21)32-2)14-26-23(28)17-4-3-9-25-22(17)24(26)29/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyPTBSMYDOAZNRLY-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.78
Rot. Bonds5

About 6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20939724) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is 6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20939724
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC Name6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccc(C)cc21
InChIInChI=1S/C24H21N3O6S/c1-15-5-7-19-18(12-15)27(10-11-33-19)34(30,31)21-13-16(6-8-20(21)32-2)14-26-23(28)17-4-3-9-25-22(17)24(26)29/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyPTBSMYDOAZNRLY-UHFFFAOYSA-N
XLogP2.78
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20939724) is 6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccc(C)cc21.
What is the InChIKey of 6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is PTBSMYDOAZNRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-15-5-7-19-18(12-15)27(10-11-33-19)34(30,31)21-13-16(6-8-20(21)32-2)14-26-23(28)17-4-3-9-25-22(17)24(26)29/h3-9,12-13H,10-11,14H2,1-2H3.
What are the key properties of 6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 479.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-methoxy-3-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20939724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).